About N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 11795160) has the molecular formula C19H22N6O2S
and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide |
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| PubChem CID | 11795160 |
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| Molecular Formula | C19H22N6O2S |
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| Molecular Weight | 398.49 g/mol |
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| Exact Mass | 398.15 |
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| IUPAC Name | N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide |
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| SMILES | CC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCNc3ccccc3)n2)o1 |
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| InChI | InChI=1S/C19H22N6O2S/c1-13(26)23-11-15-7-8-17(27-15)16-12-28-19(24-16)25-18(20)22-10-9-21-14-5-3-2-4-6-14/h2-8,12,21H,9-11H2,1H3,(H,23,26)(H3,20,22,24,25) |
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| InChIKey | HRUPCNBSNMZCNL-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 117.57 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 398.49 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 11795160) is N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCNc3ccccc3)n2)o1.
What is the InChIKey of N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is HRUPCNBSNMZCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-13(26)23-11-15-7-8-17(27-15)16-12-28-19(24-16)25-18(20)22-10-9-21-14-5-3-2-4-6-14/h2-8,12,21H,9-11H2,1H3,(H,23,26)(H3,20,22,24,25).
What are the key properties of N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-(2-anilinoethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 11795160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).